EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID9068746

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID9068746


InChI Key	RDISTOCQRJJICR-UHFFFAOYSA-N
Smiles	CCCCCOc1ccc(cc1)c1ccc(cc1)C#N
InChI	InChI=1S/C18H19NO/c1-2-3-4-13-20-18-11-9-17(10-12-18)16-7-5-15(14-19)6-8-16/h5-12H,2-4,13H2,1H3

InChI Key

RDISTOCQRJJICR-UHFFFAOYSA-N

Smiles

CCCCCOc1ccc(cc1)c1ccc(cc1)C#N

InChI

InChI=1S/C18H19NO/c1-2-3-4-13-20-18-11-9-17(10-12-18)16-7-5-15(14-19)6-8-16/h5-12H,2-4,13H2,1H3

Property Name	Value
Molecular Formula	C18H19N1O1
Molecular Weight	265.15
AlogP	4.79
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	33.02
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C18H19N1O1

Molecular Weight

265.15

AlogP

4.79

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

33.02

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	52364-71-3
NORMAN SUSDAT
PubChem	104171
ChemSpider	94047.0

Resources

Reference

CAS NUMBER

52364-71-3

NORMAN SUSDAT

PubChem

104171

ChemSpider

94047.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

[1,1'-BIPHENYL]-4-CARBONITRILE, 4'-(PENTYLOXY)-

Structure

Physicochemical Descriptors

Cross References